N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H18Cl2N6OS — CID 3474716

About N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3474716) has the molecular formula C23H18Cl2N6OS and a molecular weight of 497.41 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3474716
• Molecular Formula: C23H18Cl2N6OS
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.06
• IUPAC Name: N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H18Cl2N6OS/c1-15(16-2-4-18(24)5-3-16)27-28-21(32)14-33-23-30-29-22(17-10-12-26-13-11-17)31(23)20-8-6-19(25)7-9-20/h2-13H,14H2,1H3,(H,28,32)
• InChIKey: WWAUAHXCFPNDHR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3474716) is N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1.

What is the InChIKey of N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is WWAUAHXCFPNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6OS/c1-15(16-2-4-18(24)5-3-16)27-28-21(32)14-33-23-30-29-22(17-10-12-26-13-11-17)31(23)20-8-6-19(25)7-9-20/h2-13H,14H2,1H3,(H,28,32).

What are the key properties of N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.41 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3474716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).